1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C20H15F3IrNO2- — CID 58401107

IUPAC1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1c[c-]c(-c2nccc3cc(F)ccc23)c(F)c1.[Ir]
InChIInChI=1S/C15H7F3N.C5H8O2.Ir/c16-10-1-3-12-9(7-10)5-6-19-15(12)13-4-2-11(17)8-14(13)18;1-4(6)3-5(2)7;/h1-3,5-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyQKEGGEUBPALEGK-LWFKIUJUSA-N
MW550.56 g/mol
LogP5.15
Rot. Bonds2

About 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58401107) has the molecular formula C20H15F3IrNO2- and a molecular weight of 550.56 g/mol. Its IUPAC name is 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58401107
Molecular FormulaC20H15F3IrNO2-
Molecular Weight550.56 g/mol
Exact Mass551.07
IUPAC Name1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1c[c-]c(-c2nccc3cc(F)ccc23)c(F)c1.[Ir]
InChIInChI=1S/C15H7F3N.C5H8O2.Ir/c16-10-1-3-12-9(7-10)5-6-19-15(12)13-4-2-11(17)8-14(13)18;1-4(6)3-5(2)7;/h1-3,5-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyQKEGGEUBPALEGK-LWFKIUJUSA-N
XLogP5.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate
CID 23547371
bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546725
2-(2,4-difluorobenzene-6-id-1-yl)-4-propan-2-yloxypyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 58401271
3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293444
2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59343982
4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
CID 163765492
bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159055411
4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;4-(2,4-difluorobenzene-6-id-1-yl)furo[3,2-c]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene;4-phenylfuro[3,2-c]pyridine
CID 162025800
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;platinum;tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 162186924
heptakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;bis(platinum(2+));pyridine-2-carboxylic acid
CID 159130091
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58401107) is 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Fc1c[c-]c(-c2nccc3cc(F)ccc23)c(F)c1.[Ir].
What is the InChIKey of 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is QKEGGEUBPALEGK-LWFKIUJUSA-N. The full InChI is InChI=1S/C15H7F3N.C5H8O2.Ir/c16-10-1-3-12-9(7-10)5-6-19-15(12)13-4-2-11(17)8-14(13)18;1-4(6)3-5(2)7;/h1-3,5-8H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 550.56 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58401107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).